[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone

C15H19NO2S — CID 79982089

IUPAC[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)C2)sc1C#CCCO
InChIInChI=1S/C15H19NO2S/c1-11-6-7-16(10-11)15(18)14-9-12(2)13(19-14)5-3-4-8-17/h9,11,17H,4,6-8,10H2,1-2H3
InChIKeyZDRMKLRYNMZWTP-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.27
Rot. Bonds2

About [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone

[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 79982089) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
PubChem CID79982089
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)C2)sc1C#CCCO
InChIInChI=1S/C15H19NO2S/c1-11-6-7-16(10-11)15(18)14-9-12(2)13(19-14)5-3-4-8-17/h9,11,17H,4,6-8,10H2,1-2H3
InChIKeyZDRMKLRYNMZWTP-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 79981421
(2-ethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79977177
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 79981345
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
CID 79989536
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 79975418
N-(2-cyclopentylethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79977338
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 79990208
[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 79989780
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 79982227
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone (CID 79982089) is [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(C)C2)sc1C#CCCO.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is ZDRMKLRYNMZWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11-6-7-16(10-11)15(18)14-9-12(2)13(19-14)5-3-4-8-17/h9,11,17H,4,6-8,10H2,1-2H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 277.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79982089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).